CID 61271851

1-butyl-5-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CCCCN1C(=C(C=N1)C(=O)O)C
InChI
InChI=1S/C9H14N2O2/c1-3-4-5-11-7(2)8(6-10-11)9(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKey
ABGVZDVGKJGKSV-UHFFFAOYSA-N
Compound name
1-butyl-5-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

182.10553 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 139.9
[M+Na]+ 205.094748 148.7
[M-H]- 181.098254 139.9
[M+NH4]+ 200.139353 158.7
[M+K]+ 221.068688 146.8
[M+H-H2O]+ 165.102790 133.3
[M+HCOO]- 227.103731 160.8
[M+CH3COO]- 241.119381 180.4
[M+Na-2H]- 203.080196 142.6
[M]+ 182.10498142 142.0
[M]- 182.10607858 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe